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{
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{
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},
{
"id": "mp-1079832",
"created_at": "2022-09-04T14:47:58.707370Z",
"structure_string": "Sc4 Te4\n1.0\n2.058633 -3.565657 0.000000\n2.058633 3.565657 0.000000\n0.000000 0.000000 13.843522\nSc Te\n4 4\ndirect\n0.333333 0.666667 0.882683 Sc\n0.666667 0.333333 0.117317 Sc\n0.666667 0.333333 0.382683 Sc\n0.333333 0.666667 0.617317 Sc\n0.333333 0.666667 0.250000 Te\n0.666667 0.333333 0.750000 Te\n0.000000 0.000000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n",
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"spacegroup": 194
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{
"id": "mp-600202",
"created_at": "2022-09-04T14:47:45.283877Z",
"structure_string": "Mn4 H40 C4 N4 Cl12 O8\n1.0\n9.136173 0.000000 0.000000\n0.000000 7.950292 0.000000\n0.000000 0.396000 11.587212\nMn H C N Cl O\n4 40 4 4 12 8\ndirect\n0.497879 0.962739 0.750562 Mn\n0.997879 0.037261 0.749438 Mn\n0.002121 0.962739 0.250562 Mn\n0.502121 0.037261 0.249438 Mn\n0.525795 0.834433 0.052256 H\n0.174568 0.185504 0.377882 H\n0.915005 0.379618 0.352772 H\n0.012000 0.810968 0.945526 H\n0.512000 0.189032 0.554474 H\n0.677574 0.443989 0.433082 H\n0.720034 0.635576 0.914260 H\n0.791152 0.354141 0.250290 H\n0.279966 0.364424 0.085740 H\n0.584995 0.379618 0.852772 H\n0.674568 0.814496 0.122118 H\n0.827428 0.166658 0.103048 H\n0.172572 0.833342 0.896952 H\n0.825432 0.814496 0.622118 H\n0.392390 0.470211 0.253009 H\n0.220034 0.364424 0.585740 H\n0.084995 0.620382 0.647228 H\n0.208848 0.645859 0.749710 H\n0.672572 0.166658 0.603048 H\n0.144280 0.416482 0.189270 H\n0.708848 0.354141 0.750290 H\n0.855720 0.583518 0.810730 H\n0.322426 0.556011 0.566918 H\n0.415005 0.620382 0.147228 H\n0.177574 0.556011 0.066918 H\n0.644280 0.583518 0.310730 H\n0.779966 0.635576 0.414260 H\n0.025795 0.165567 0.447744 H\n0.607610 0.529789 0.746991 H\n0.974205 0.834433 0.552256 H\n0.291152 0.645859 0.249710 H\n0.988000 0.189032 0.054474 H\n0.474205 0.165567 0.947744 H\n0.327428 0.833342 0.396952 H\n0.355720 0.416482 0.689270 H\n0.892390 0.529789 0.246991 H\n0.325432 0.185504 0.877882 H\n0.107610 0.470211 0.753009 H\n0.488000 0.810968 0.445526 H\n0.822426 0.443989 0.933082 H\n0.772849 0.532235 0.870389 C\n0.272849 0.467765 0.629611 C\n0.727151 0.532235 0.370389 C\n0.227151 0.467765 0.129611 C\n0.339044 0.556911 0.198352 N\n0.660956 0.443089 0.801648 N\n0.839044 0.443089 0.301648 N\n0.160956 0.556911 0.698352 N\n0.096146 0.253940 0.884689 Cl\n0.750953 0.012419 0.344459 Cl\n0.249047 0.987581 0.655541 Cl\n0.588734 0.263840 0.106797 Cl\n0.250953 0.987581 0.155541 Cl\n0.403854 0.253940 0.384689 Cl\n0.903854 0.746060 0.115311 Cl\n0.749047 0.012419 0.844459 Cl\n0.088734 0.736160 0.393203 Cl\n0.596146 0.746060 0.615311 Cl\n0.411266 0.736160 0.893203 Cl\n0.911266 0.263840 0.606797 Cl\n0.067367 0.169355 0.369067 O\n0.567367 0.830645 0.130933 O\n0.932633 0.830645 0.630933 O\n0.068839 0.828079 0.873609 O\n0.431161 0.828079 0.373609 O\n0.432633 0.169355 0.869067 O\n0.568839 0.171921 0.626391 O\n0.931161 0.171921 0.126391 O\n",
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"elements": [
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"formula_full": "Mn4 H40 C4 N4 Cl12 O8",
"formula_reduced": "MnH10CNCl3O2",
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"energy": -374.64592728,
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"spacegroup": 14
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{
"id": "mp-1455",
"created_at": "2022-09-04T14:47:45.285669Z",
"structure_string": "Mn4 S8\n1.0\n5.523154 0.000000 0.000000\n0.000000 5.523154 0.000000\n0.000000 0.000000 5.523154\nMn S\n4 8\ndirect\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.119213 0.880787 0.380787 S\n0.880787 0.380787 0.119213 S\n0.380787 0.119213 0.880787 S\n0.619213 0.619213 0.619213 S\n0.880787 0.119213 0.619213 S\n0.119213 0.619213 0.880787 S\n0.619213 0.880787 0.119213 S\n0.380787 0.380787 0.380787 S\n",
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"formula_full": "Mn4 S8",
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{
"id": "mp-531826",
"created_at": "2022-09-04T14:47:45.301554Z",
"structure_string": "Li24 Pt12 O36\n1.0\n4.562335 2.637672 0.000000\n-4.562335 2.637672 0.000000\n0.000000 0.009954 29.020914\nLi Pt O\n24 12 36\ndirect\n0.333268 0.666732 0.000000 Li\n0.005121 0.337102 0.083176 Li\n0.662445 0.664529 0.083436 Li\n0.334325 0.999994 0.083130 Li\n0.332955 0.332597 0.166583 Li\n0.335779 0.664638 0.249998 Li\n0.000648 0.000450 0.249900 Li\n0.664033 0.335461 0.249953 Li\n0.666689 0.666669 0.333323 Li\n0.669221 0.997449 0.416666 Li\n0.333321 0.333298 0.416665 Li\n0.997472 0.669218 0.416667 Li\n0.000007 0.999993 0.500000 Li\n0.330782 0.002528 0.583333 Li\n0.666702 0.666679 0.583335 Li\n0.002551 0.330779 0.583334 Li\n0.333331 0.333311 0.666677 Li\n0.664539 0.335967 0.750047 Li\n0.999550 0.999352 0.750100 Li\n0.335362 0.664221 0.750002 Li\n0.667403 0.667045 0.833417 Li\n0.335471 0.337555 0.916564 Li\n0.662898 0.994879 0.916824 Li\n0.000006 0.665675 0.916870 Li\n0.666580 0.333420 0.000000 Pt\n0.000067 0.999933 0.000000 Pt\n0.666807 0.000225 0.166624 Pt\n0.000233 0.666972 0.166623 Pt\n0.000010 0.333268 0.333320 Pt\n0.333280 0.000006 0.333320 Pt\n0.333367 0.666633 0.500000 Pt\n0.666650 0.333350 0.500000 Pt\n0.666732 0.999990 0.666680 Pt\n0.999994 0.666720 0.666680 Pt\n0.999775 0.333193 0.833376 Pt\n0.333028 0.999767 0.833377 Pt\n0.332552 0.318591 0.039193 O\n0.679975 0.013709 0.038667 O\n0.985896 0.666246 0.038737 O\n0.333273 0.681177 0.127410 O\n0.680711 0.333473 0.127913 O\n0.986108 0.986343 0.127821 O\n0.681592 0.681146 0.205868 O\n0.985807 0.332925 0.205332 O\n0.333348 0.986184 0.205389 O\n0.666241 0.013785 0.294609 O\n0.013838 0.666213 0.294605 O\n0.319033 0.319051 0.294011 O\n0.014385 0.014373 0.372644 O\n0.319384 0.667016 0.372034 O\n0.667016 0.319377 0.372035 O\n0.999621 0.347209 0.461290 O\n0.347224 0.999604 0.461291 O\n0.652289 0.652271 0.460683 O\n0.347729 0.347711 0.539317 O\n0.652791 0.000379 0.538710 O\n0.000396 0.652776 0.538709 O\n0.680623 0.332984 0.627965 O\n0.332984 0.680616 0.627966 O\n0.985627 0.985615 0.627356 O\n0.680949 0.680967 0.705989 O\n0.333787 0.986162 0.705395 O\n0.986215 0.333759 0.705391 O\n0.013816 0.666652 0.794611 O\n0.667075 0.014193 0.794668 O\n0.318854 0.318408 0.794132 O\n0.013657 0.013892 0.872179 O\n0.318823 0.666727 0.872590 O\n0.666527 0.319289 0.872087 O\n0.986291 0.320025 0.961333 O\n0.333754 0.014104 0.961263 O\n0.681409 0.667448 0.960807 O\n",
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{
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"structure_string": "Na2 Li2 V4 O12\n1.0\n4.619208 5.200236 0.000000\n-4.619208 5.200236 0.000000\n0.000000 2.006537 5.560911\nNa Li V O\n2 2 4 12\ndirect\n0.286468 0.713532 0.750000 Na\n0.713532 0.286468 0.250000 Na\n0.912041 0.087959 0.750000 Li\n0.087959 0.912041 0.250000 Li\n0.196056 0.380047 0.255661 V\n0.619953 0.803944 0.244339 V\n0.380047 0.196056 0.755661 V\n0.803944 0.619953 0.744339 V\n0.978645 0.789714 0.644200 O\n0.644140 0.645949 0.534829 O\n0.611926 0.092611 0.703103 O\n0.210286 0.021355 0.855800 O\n0.907389 0.388074 0.796897 O\n0.645949 0.644140 0.034829 O\n0.021355 0.210286 0.355800 O\n0.355860 0.354051 0.465171 O\n0.388074 0.907389 0.296897 O\n0.789714 0.978645 0.144200 O\n0.092611 0.611926 0.203103 O\n0.354051 0.355860 0.965171 O\n",
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{
"id": "mp-1204000",
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"structure_string": "Yb6 Cu6 Te8 Cl12 O24\n1.0\n5.633928 0.000000 0.000000\n0.000000 13.912137 0.000000\n0.000000 9.560350 13.507627\nYb Cu Te Cl O\n6 6 8 12 24\ndirect\n0.159286 0.500000 0.750000 Yb\n0.840714 0.500000 0.250000 Yb\n0.686438 0.486074 0.593144 Yb\n0.686438 0.513926 0.906856 Yb\n0.313562 0.513926 0.406856 Yb\n0.313562 0.486074 0.093144 Yb\n0.686973 0.000000 0.750000 Cu\n0.313027 0.000000 0.250000 Cu\n0.134809 0.256519 0.006264 Cu\n0.134809 0.743481 0.493736 Cu\n0.865191 0.743481 0.993736 Cu\n0.865191 0.256519 0.506264 Cu\n0.618293 0.707240 0.627570 Te\n0.618293 0.292760 0.872430 Te\n0.381707 0.292760 0.372430 Te\n0.381707 0.707240 0.127570 Te\n0.153875 0.292692 0.664094 Te\n0.153875 0.707308 0.835906 Te\n0.846125 0.707308 0.335906 Te\n0.846125 0.292692 0.164094 Te\n0.671337 0.870632 0.723478 Cl\n0.671337 0.129368 0.776522 Cl\n0.328663 0.129368 0.276522 Cl\n0.328663 0.870632 0.223478 Cl\n0.194359 0.141639 0.956735 Cl\n0.194359 0.858361 0.543265 Cl\n0.805641 0.858361 0.043265 Cl\n0.805641 0.141639 0.456735 Cl\n0.851437 0.130609 0.102621 Cl\n0.851437 0.869391 0.397379 Cl\n0.148563 0.869391 0.897379 Cl\n0.148563 0.130609 0.602621 Cl\n0.860023 0.611729 0.628975 O\n0.860023 0.388271 0.871025 O\n0.139977 0.388271 0.371025 O\n0.139977 0.611729 0.128975 O\n0.391570 0.353206 0.924901 O\n0.391570 0.646794 0.575099 O\n0.608430 0.646794 0.075099 O\n0.608430 0.353206 0.424901 O\n0.490305 0.392010 0.745309 O\n0.490305 0.607990 0.754691 O\n0.509695 0.607990 0.254691 O\n0.509695 0.392010 0.245309 O\n0.006173 0.390018 0.693646 O\n0.006173 0.609982 0.806354 O\n0.993827 0.609982 0.306354 O\n0.993827 0.390018 0.193646 O\n0.082536 0.345620 0.057987 O\n0.082536 0.654380 0.442013 O\n0.917464 0.654380 0.942013 O\n0.917464 0.345620 0.557987 O\n0.383924 0.393473 0.573493 O\n0.383924 0.606527 0.926507 O\n0.616076 0.606527 0.426507 O\n0.616076 0.393473 0.073493 O\n",
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